GENERAL INFO

Title: 000163383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 Cl 1 N 6 O 6 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2330.55168696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3879 -4.6017 -4.0351 6.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.6831 -208.0530 -190.5728 40.4945 -16.3300 -6.3045

JOB |

Energies

Energy Value Units
SCF Done: -2330.55166899 Eh
Zero-point correction 0.314734 Eh
Thermal correction to Energy 0.346886 Eh
Thermal correction to Enthalpy 0.347831 Eh
Thermal correction to Gibbs Free Energy 0.247547 Eh
Sum of electronic and zero-point Energies -2330.236935 Eh
Sum of electronic and thermal Energies -2330.204783 Eh
Sum of electronic and thermal Enthalpies -2330.203838 Eh
Sum of electronic and thermal Free Energies -2330.304122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3480 0.2195 6.1316 6.5695

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.1402 -191.9449 -205.9490 -39.2735 19.9073 6.0227

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